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IBS-ZINC03985168

 MMsINC code: MMs01873352
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C22H23N3O4/c1-13-15(3)28-19-11-20-17(9-16(13)19)14(2)18(22(27)29-20)10-21(26)24-5-4-7-25-8-6-23-12-25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=72.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.57901  SlogP: 3.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322351  Sterimol/B1: 2.08524  Sterimol/B2: 3.48612  Sterimol/B3: 3.64027
  Sterimol/B4: 7.6478  Sterimol/L: 22.3684 
 
 Surface and Volume Properties
  Accessible surface: 689.195  Positive charged surface: 462.772  Negative charged surface: 220.617  Volume: 374.25
  Hydrophobic surface: 551.757  Hydrophilic surface: 137.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.